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MMsINC code: MMs00348514

Type: Ionized
Formula: C₈H₁₁N₄O+

SMILES:

O=C(NC(=[NH2+])N)c1ccc(N)cc1

InChI:

InChI=1/C8H10N4O/c9-6-3-1-5(2-4-6)7(13)12-8(10)11/h1-4H,9H2,(H4,10,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.3756 kcal/mol

Physical Properties
Molecular Weight: 179.203 g/mol	logS: -1.76278	SlogP: -1.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0100377	Sterimol/B1: 2.15132	Sterimol/B2: 2.50517	Sterimol/B3: 2.58347
Sterimol/B4: 5.07827	Sterimol/L: 12.9654

Surface and Volume Properties
Accessible surface: 380.3	Positive charged surface: 266.091	Negative charged surface: 114.209	Volume: 169.875
Hydrophobic surface: 146.14	Hydrophilic surface: 234.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00348513
ASINEX-ZINC04522701